19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile

C90H56N4O4S — CID 155760823

IUPAC19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccc(OC=C)cc4)c4ccc(OC=C)cc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccc(Oc5ccc(C=C)cc5)cc4)c3nc21
InChIInChI=1S/C90H56N4O4S/c1-6-55-24-38-65(39-25-55)97-67-46-33-60(34-47-67)90(61-35-48-68(49-36-61)98-66-40-26-56(7-2)27-41-66)78-21-13-11-17-72(78)82-74(19-15-23-80(82)90)88-86-85(93-83-69-50-28-57(54-91)52-75(69)76-53-62(92-5)37-51-70(76)84(83)94-86)87(99-88)73-18-14-22-79-81(73)71-16-10-12-20-77(71)89(79,58-29-42-63(43-30-58)95-8-3)59-31-44-64(45-32-59)96-9-4/h6-53H,1-4H2
InChIKeyZARKNSJVOILOKF-UHFFFAOYSA-N
MW1289.53 g/mol
LogP23.55
Rot. Bonds16

About 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile

19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile (PubChem CID 155760823) has the molecular formula C90H56N4O4S and a molecular weight of 1289.53 g/mol. Its IUPAC name is 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile.

Molecular Properties

Compound Name19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile
PubChem CID155760823
Molecular FormulaC90H56N4O4S
Molecular Weight1289.53 g/mol
Exact Mass1288.40
IUPAC Name19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccc(OC=C)cc4)c4ccc(OC=C)cc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccc(Oc5ccc(C=C)cc5)cc4)c3nc21
InChIInChI=1S/C90H56N4O4S/c1-6-55-24-38-65(39-25-55)97-67-46-33-60(34-47-67)90(61-35-48-68(49-36-61)98-66-40-26-56(7-2)27-41-66)78-21-13-11-17-72(78)82-74(19-15-23-80(82)90)88-86-85(93-83-69-50-28-57(54-91)52-75(69)76-53-62(92-5)37-51-70(76)84(83)94-86)87(99-88)73-18-14-22-79-81(73)71-16-10-12-20-77(71)89(79,58-29-42-63(43-30-58)95-8-3)59-31-44-64(45-32-59)96-9-4/h6-53H,1-4H2
InChIKeyZARKNSJVOILOKF-UHFFFAOYSA-N
XLogP23.55
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001289.53
LogP ≤ 523.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile with MolForge

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Related Compounds

4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]benzonitrile
CID 155760875
17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5,10-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene;17,19-bis[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-5-(3-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-10-(4-carbazol-9-yl-9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 157441445
4-[4-[9-[4-(4-cyanophenoxy)phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 16744152
5,10-bis(2-phenylphenoxy)-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466914
4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466946
11,11-bis(6-ethenoxynaphthalen-2-yl)benzo[b]fluorene;7,7-bis(6-ethenoxynaphthalen-2-yl)benzo[c]fluorene;9,9-bis(6-ethenoxynaphthalen-2-yl)fluorene;12,12-bis(6-ethenoxynaphthalen-2-yl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12,12-bis(6-ethenoxynaphthalen-2-yl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;9,9-bis(4-ethenoxyphenyl)fluorene
CID 157208087
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466929
7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 163968251
27-isocyano-20-(9,9'-spirobi[fluorene]-4'-yl)-17,23-diaza-1-boraundecacyclo[20.16.1.12,10.123,30.04,9.011,16.018,39.024,29.031,36.017,41.038,40]hentetraconta-2,4,6,8,10(41),11(16),12,14,18(39),19,21,24(29),25,27,30(40),31,33,35,37-nonadecaene-13-carbonitrile
CID 170670475
17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466970
3-N,7-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-3-N,7-N-bis(4-fluorophenyl)dibenzothiophene-3,7-diamine
CID 177262791

Frequently Asked Questions

What is the IUPAC name of 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile?
The IUPAC name of 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile (CID 155760823) is 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile.
What is the SMILES notation for 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile?
The canonical SMILES for 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(c4ccc(OC=C)cc4)c4ccc(OC=C)cc4)sc(-c4cccc5c4-c4ccccc4C5(c4ccc(Oc5ccc(C=C)cc5)cc4)c4ccc(Oc5ccc(C=C)cc5)cc4)c3nc21.
What is the InChIKey of 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile?
The InChIKey is ZARKNSJVOILOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H56N4O4S/c1-6-55-24-38-65(39-25-55)97-67-46-33-60(34-47-67)90(61-35-48-68(49-36-61)98-66-40-26-56(7-2)27-41-66)78-21-13-11-17-72(78)82-74(19-15-23-80(82)90)88-86-85(93-83-69-50-28-57(54-91)52-75(69)76-53-62(92-5)37-51-70(76)84(83)94-86)87(99-88)73-18-14-22-79-81(73)71-16-10-12-20-77(71)89(79,58-29-42-63(43-30-58)95-8-3)59-31-44-64(45-32-59)96-9-4/h6-53H,1-4H2.
What are the key properties of 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile?
19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile has a molecular weight of 1289.53 g/mol, XLogP of 23.55, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile is sourced from PubChem (CID 155760823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).